{"id":9191,"date":"2024-05-09T17:01:01","date_gmt":"2024-05-09T09:01:01","guid":{"rendered":""},"modified":"2024-05-09T17:01:01","modified_gmt":"2024-05-09T09:01:01","slug":"VASP \u7ed3\u6784\u4f18\u5316\u3001\u9759\u6001\u81ea\u6d3d\u3001\u975e\u81ea\u6d3d\u8ba1\u7b97","status":"publish","type":"post","link":"https:\/\/mushiming.com\/9191.html","title":{"rendered":"VASP \u7ed3\u6784\u4f18\u5316\u3001\u9759\u6001\u81ea\u6d3d\u3001\u975e\u81ea\u6d3d\u8ba1\u7b97"},"content":{"rendered":"

\u7b2c\u4e00\u6b65\uff1a\u7ed3\u6784\u4f18\u5316\uff08\u8fdf\u8c6b\uff09<\/span><\/h2>\n


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\u7ed3\u6784\u4f18\u5316\u4e5f\u53eb\u7ed3\u6784\u8fdf\u8c6b\u3002\u662f\u6307\u5bf9\u6574\u4e2a\u8f93\u5165\u4f53\u7cfb\u7684\u5750\u6807\u8fdb\u884c\u8c03\u6574\uff0c\u5f97\u5230\u4e00\u4e2a\u76f8\u5bf9\u7a33\u5b9a\u7684\u57fa\u6001\u7ed3\u6784\u3002<\/span>\u7ed3\u6784\u4f18\u5316\u5206\u539f\u5b50\u8fdf\u8c6b\u548c\u7535\u5b50\u8fed\u4ee3\u4e24\u4e2a\u5d4c\u5957\u7684\u8fc7\u7a0b\uff0c\u6bcf\u6b21\u8ba1\u7b97\u4e2d\u90fd\u8fdb\u884c\u539f\u5b50\u8fdf\u8c6b\u548c\u7535\u5b50\u8fed\u4ee3\u8ba1\u7b97\uff08\u7535\u5b50\u8fed\u4ee3\u5d4c\u5957\u5728\u539f\u5b50\u8fdf\u8c6b\u4e2d\uff09\uff0c\u8fbe\u5230\u539f\u5b50\u8fdf\u8c6b\u6536\u655b\u6807\u51c6\u65f6\u8fdb\u884c\u4e0b\u4e00\u6b65\u8ba1\u7b97\uff0c\u76f4\u5230\u8fbe\u5230\u81ea\u52a8\u4e2d\u65ad\u6216\u8005\u6700\u5927\u539f\u5b50\u8fdf\u8c6b\u6b65\u6570\u3002<\/span>\uff08\u901a\u5e38\u4ee5\u524d\u540e\u4e24\u6b21\u603b\u81ea\u7531\u80fd\u4e4b\u5dee<\/span>\u6216 \u539f\u5b50\u6240\u53d7\u6700\u5927\u7684\u529b<\/span><\/span> \u4f5c\u4e3a\u539f\u5b50\u8fdf\u8c6b\u7684\u6536\u655b\u6807\u51c6\uff0c\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u8ba1\u7b97\u4ee5\u603b\u80fd\u4f5c\u4e3a\u6536\u655b\u6807\u51c6\uff0c\u9ed8\u8ba4\u4e3a10-4<\/sup>\uff0c\u56e0\u7535\u5b50\u8fed\u4ee3\u7684\u5d4c\u5957\u7279\u6027\uff0c\u4ee5\u53ca\u7535\u5b50\u8fed\u4ee3\u548c\u539f\u5b50\u8fdf\u8c6b\u7684\u6536\u655b\u901f\u5ea6\u4e0d\u540c\uff0c\u6700\u7ec8\u4ee5\u539f\u5b50\u8fdf\u8c6b\u6700\u5927\u6b65\u6570\u4f5c\u4e3a\u5f3a\u5236\u505c\u6b62\u53c2\u6570\uff09<\/span><\/p>\n


<\/span><\/p>\n

\u901a\u8fc7\u7ed3\u6784\u4f18\u5316\u4f7f\u4f53\u7cfb\u8fbe\u5230\u76f8\u5bf9\u7a33\u5b9a\u7ed3\u6784\uff0c\u56e0\u6b64\u53ef\u4ee5\u5f97\u5230\u4f53\u7cfb\u7684\u603b\u80fd\u91cf\uff08\u54ea\u4e2a\u80fd\u91cf\uff1f\uff1f<\/span>\uff09\u3001\u6676\u4f53\u7ed3\u6784\u53c2\u6570\uff08\u53ef\u4ee5\u5f97\u5230\u5305\u62ec\u6676\u683c\u5e38\u6570\u3001\u7ed3\u5408\u80fd\u7b49\uff09<\/span><\/p>\n

\u540c\u65f6\u5f97\u5230CONTCAR\uff08\u79bb\u5b50\u8fdf\u8c6b\u65f6\uff0c\u6bcf\u6b65\u79fb\u52a8\u540e\u7684\u4f53\u7cfb\u7684\u6676\u683c\u53c2\u6570\uff0c\u548cPOSCAR\u5185\u5bb9\u76f8\u540c\u3002\u56e0\u6b64\u7ed3\u6784\u4f18\u5316\u5b8c\u6210\u540e\uff0c\u8981\u4f7f\u7528\u8f93\u51fa\u7684\u4f18\u5316CONTCAR\u62f7\u8d1d\u6210POSCAR\u8fdb\u884c\u4e0b\u4e00\u6b65\u7684\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\uff0c\u5bf9\u7535\u5b50\u7ed3\u6784\u505a\u8fdb\u4e00\u6b65\u8c03\u6574 <\/span>\uff09<\/span><\/p>\n


<\/span><\/p>\n

\u7ed3\u6784\u4f18\u5316\u7684\u8fc7\u7a0b\u5206\u6790\uff1a<\/span><\/h3>\n

\u7ed3\u6784\u4f18\u5316\u4e2d\u539f\u5b50\u8fdf\u8c6b\u548c\u7535\u5b50\u8fed\u4ee3\u5d4c\u5957<\/strong>\uff0c\u5728\u6bcf\u6b65\u539f\u5b50\u8fdf\u8c6b\u8fc7\u7a0b\u4e2d\uff0c\u5bf9\u539f\u5b50\u4f53\u7cfb\u65bd\u52a0\u5f88\u5c0f\u7684\u529b\uff08\u5e94\u529b\u8fd8\u662fH-F\u529b\uff1f\uff1f\uff09\uff0c\u51b3\u5b9a\u539f\u5b50\u5982\u4f55\u79fb\u52a8\uff0c\u5982\u4f55\u4f18\u5316\u539f\u5b50\u7684\u4f4d\u7f6e\uff08\u51c6\u725b\u987f\u6cd5\u6216\u5171\u8f6d\u68af\u5ea6\u6cd5\u89c4\u5b9a\u539f\u5b50\u4f4d\u7f6e\uff09\uff0c\u5e76\u5728\u524d\u540e\u4e24\u4e2a\u4f4d\u7f6e\u5224\u65ad\u539f\u5b50\u8fdf\u8c6b\u6536\u655b\u7684\u6807\u51c6\uff0c\u82e5\u672a\u6536\u655b\uff0c\u5373\u5728\u539f\u5b50\u8fdf\u8c6b\u7684\u6bcf\u6b65\u5185\u8fdb\u884c\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u8ba1\u7b97\uff08\u4e5f\u5224\u65ad\u7535\u5b50\u8fed\u4ee3\u6536\u655b\u6807\u51c6\u548c\u6700\u5927\u8fed\u4ee3\u6b65\u6570\u3002\u7535\u5b50\u505c\u6b62\u8fed\u4ee3\uff0c\u5e76\u8fdb\u884c\u4e0b\u4e00\u6b65\u539f\u5b50\u8fdf\u8c6b\uff09\uff0c\u6700\u7ec8\u8981\u8fbe\u5230\u539f\u5b50\u8fdf\u8c6b\u7684\u6807\u51c6\u505c\u6b62\u8fdf\u8c6b \u6216\u8005 \u8fbe\u5230\u539f\u5b50\u8fdf\u8c6b\u5141\u8bb8\u7684\u6700\u5927\u6b65\u6570\u5f3a\u884c\u505c\u6b62\u3002<\/strong><\/span><\/p>\n

\u5728\u6b64\u8fc7\u7a0b\u4e2d\uff0c\u82e5\u53c2\u6570\u4ee5\u53ca\u6536\u655b\u503c\u8bbe\u7f6e\u6070\u5f53\uff0c\u5373\u53ef\u5728\u6700\u5927\u5141\u8bb8\u6b65\u6570\u5185\u4f7f\u5f97\u539f\u5b50\u8fdf\u8c6b\u8fbe\u5230\u6536\u655b\u6807\u51c6\uff0c\u4ece\u800c\u5f97\u5230\u4f53\u7cfb\u76f8\u5bf9\u7a33\u5b9a\u7684\u57fa\u6001\u7ed3\u6784\u3002\uff08\u539f\u5b50\u8fdf\u8c6b\u7684\u6536\u655b\u548c\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u7684\u6536\u655b\u9700\u8981\u8bbe\u5b9a\u4e00\u4e2a\u9002\u5f53\u7684\u503c\uff0c\u4ece\u800c\u4fdd\u8bc1\u8fbe\u5230\u6700\u5927\u6b65\u6570\u65f6\u4f53\u7cfb\u5df2\u7ecf\u8fbe\u5230\u76f8\u5bf9\u7a33\u5b9a\u72b6\u6001\uff0c\u4f46\u662f\u6536\u655b\u503c\u4e5f\u4e0d\u80fd\u592a\u5c0f\uff0c\u4f1a\u589e\u52a0\u8ba1\u7b97\u6b21\u6570\u3002<\/span><\/p>\n

\uff08\uff1f\uff1f\u6bcf\u4e00\u6b65\u539f\u5b50\u8fdf\u8c6b\uff0c\u662f\u901a\u8fc7\u5224\u65ad\u6536\u655b\u6807\u51c6\u5f00\u59cb\u4e0b\u4e00\u6b65\u8fd8\u662f\u4f4d\u7f6e\u8fbe\u5230\uff1f\uff1f\u2014\u2014>\u5e94\u8be5\u662f\u4f4d\u7f6e\uff0c\u5426\u5219\u6700\u7ec8\u7684\u539f\u5b50\u8fdf\u8c6b\u505c\u6b62\u65e0\u6cd5\u5224\u65ad<\/span>\uff09<\/span><\/p>\n


<\/span><\/p>\n

\u5f1b\u8c6b\u8ba1\u7b97\u7684\u4e24\u79cd\u65b9\u5f0f\uff1a<\/span><\/h3>\n

\u8fdf\u8c6b\u7684\u65b9\u5f0f\uff0c\u5373\u539f\u5b50\u4f4d\u7f6e\u7684\u4f18\u5316\u7b97\u6cd5\uff0c\u5373\u662f\u539f\u5b50\u8fdf\u8c6b\u6bcf\u6b65\u7684\u539f\u5b50\u4f4d\u7f6e\uff0c\u5728\u6bcf\u6b65\u5185\u505a\u7535\u5b50\u8fed\u4ee3\uff0c\u6bd4\u8f83\u4e24\u6b65\u7684\u80fd\u91cf\u6216\u529b\u5224\u65ad\u6536\u655b\u3002<\/span><\/p>\n

\u51c6\u725b\u987f\u65b9\u6cd5(quasi-Newton RMM-DIIS)\u548c\u5171\u8f6d\u68af\u5ea6\u6cd5(CG)\u4e24\u79cd\u3002\u51c6\u725b\u987f\u65b9\u6cd5\u8ba1\u7b97\u901f\u5ea6\u8f83\u5feb\uff0c\u9002\u5408\u4e8e\u521d\u59cb\u7ed3\u6784\u4e0e\u5e73\u8861\u7ed3\u6784\uff08\u52bf\u80fd\u9762\u4e0a\u5168\u5c40\u6700\u5c0f\u503c\uff09\u6bd4\u8f83\u63a5\u8fd1\u7684\u60c5\u51b5\uff0c\u800cCG\u65b9\u6cd5\u6162\u4e00\u4e9b\uff0c\u627e\u5230\u5168\u5c40\u6700\u5c0f\u7684\u53ef\u80fd\u6027\u4e5f\u8981\u5927\u4e00\u4e9b\u3002<\/span><\/p>\n


<\/span><\/span><\/p>\n

\u4e3b\u8981\u6d89\u53ca\u5230\u7684\u53c2\u6570\uff1a<\/span><\/strong><\/h3>\n

\uff081\uff09\u539f\u5b50\u8fdf\u8c6b\u76f8\u5173\u53c2\u6570\uff1a<\/span><\/p>\n

EDIFFG\uff08\u539f\u5b50\u8fdf\u8c6b\u6536\u655b\u6807\u51c6\uff09\uff1b<\/span><\/p>\n

NSW\uff08\u539f\u5b50\u8fdf\u8c6b\u6700\u5927\u6b65\u6570\uff0c\u5f53\u8ba1\u7b97\u5728\u6700\u5927\u6b65\u6570\u4e4b\u5185\u8fbe\u5230\u6536\u655b\u65f6\u8ba1\u7b97\u81ea\u52a8\u4e2d\u65ad\uff0c\u800c\u6700\u5927\u6b65\u6570\u5185\u6ca1\u6709\u6536\u655b\u7684\u8bdd\u7ed3\u6784\u8fdf\u8c6b\u5c06\u88ab\u5f3a\u5236\u4e2d\u6b62\uff08\u5e73\u5e38\u8ba1\u7b97\u6b65\u6570\u4e0d\u4f1a\u8d85\u8fc7100\u6b65\uff0c\u8d85\u8fc7100\u6b65\u53ef\u80fd\u662f\u8ba1\u7b97\u7684\u4f53\u7cfb\u51fa\u4e86\u95ee\u9898\uff09\u3002\u540c\u65f6\u5728\u6bcf\u4e00\u6b65\u539f\u5b50\u8fdf\u8c6b\u5185\uff0c\u7535\u5b50\u8fdb\u884c\u81ea\u6d3d\u8ba1\u7b97\uff1b\u6bcf\u4e00\u6b65\u5185\uff0c\u7cbe\u786e\u8ba1\u7b97\u539f\u5b50\u6240\u53d7\u7684H-F\u529b\u548c\u5e94\u529b<\/span>\u3002\uff09\uff1b<\/span><\/p>\n

IBRION\uff08\u51b3\u5b9a\u539f\u5b50\u5982\u4f55\u79fb\u52a8\u548c\u8fdf\u8c6b\uff0c\u5373\u8fdf\u8c6b\u8ba1\u7b97\u7684\u65b9\u5f0f\uff1a-1 \u8868\u793a\u539f\u5b50\u4e0d\u79fb\u52a8\uff08NSW\u4e3a0\u6216-1\u65f6\uff0c\u9ed8\u8ba4\u53d6-1\uff09\uff1b1\u30012\u30013 \u8868\u793a\u4ee5\u4e0d\u540c\u7684\u7b97\u6cd5\u4f18\u5316\u539f\u5b50\u4f4d\u7f6e\u3002\u51c6\u725b\u987f\u65b9\u6cd5\uff08IBRION=1\uff09\u8ba1\u7b97\u901f\u5ea6\u8f83\u5feb\uff0c\u9002\u5408\u4e8e\u521d\u59cb\u7ed3\u6784\u4e0e\u5e73\u8861\u7ed3\u6784\uff08\u52bf\u80fd\u9762\u4e0a\u5168\u5c40\u6700\u5c0f\u503c\uff09\u6bd4\u8f83\u63a5\u8fd1\u7684\u60c5\u51b5\uff0c\u800cCG\u65b9\u6cd5\uff08IBRION=2\uff09\u6162\u4e00\u4e9b\uff0c\u627e\u5230\u5168\u5c40\u6700\u5c0f\u7684\u53ef\u80fd\u6027\u4e5f\u8981\u5927\u4e00\u4e9b\uff09\uff1b<\/span><\/p>\n

<\/span>POTIM\uff08IBRION=1,2,3\u65f6\u8868\u793a\u539f\u5b50\u6bcf\u6b65\u79fb\u52a8\u7684\u5927\u5c0f\uff0c\u9ed8\u8ba4\u4e3a0.5\u3002\u5373\u662f\u4f7f\u7528\u51c6\u725b\u987f\u6cd5\u3001\u5171\u8f6d\u68af\u5ea6\u6cd5\u3001\u6700\u901f\u4e0b\u964d\u6cd5\u4f18\u5316\u539f\u5b50\u4f4d\u7f6e\u65f6\u9700\u8981\u8bbe\u7f6e\u7684\u6b65\u957f\uff09<\/span><\/p>\n

\uff082\uff09\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u76f8\u5173\u53c2\u6570\uff1a<\/span><\/p>\n

NELM\uff08\u5141\u8bb8\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u7684\u6700\u5927\u6b65\u6570\uff0c\u9ed8\u8ba460\uff09\uff1b<\/span><\/p>\n

<\/span>NELMIN\uff08\u7535\u5b50\u8fed\u4ee3\u7684\u6700\u5c0f\u6b65\u6570\u3002\u9ed8\u8ba4\u4e3a2\uff0c\u4e00\u822c\u4e0d\u8bbe\u7f6e\uff09\uff1b<\/span><\/p>\n

<\/span>EDIFF\uff08\u7535\u5b50\u81ea\u6d3d\u8fed\u4ee3\u5faa\u73af\u7684\u6536\u655b\u6807\u51c6\uff0c\u4ee5\u603b\u80fd\u8861\u91cf\uff0c\u9ed8\u8ba4\u4e3a10-4<\/sup>\uff09<\/span><\/p>\n

\uff083\uff09\u7ed3\u6784\u4f18\u5316\u76f8\u5173\u53c2\u6570\uff1a<\/span><\/p>\n

ISIF\uff08\u53ef\u4ee5\u63a7\u5236\u8fdf\u8c6b\u65f6\u6676\u80de\u7684\u53d8\u5316\u60c5\u51b5\uff0c\u4f8b\u5982\u539f\u80de\u7684\u5f62\u72b6\u548c\u4f53\u79ef\u7b49\uff0c\u4e00\u822c\u90092\u30013\uff09<\/span><\/p>\n


<\/span><\/p>\n<\/p>\n

\u7ed3\u6784\u4f18\u5316\u6536\u655b\u6027\u5206\u67901\uff1a<\/span><\/h3>\n<\/p>\n

\u7ed3\u6784\u4f18\u5316\uff0c\u6216\u8005\u53eb\u5f1b\u8c6b\uff0c\u662f\u540e\u7eed\u8ba1\u7b97\u7684\u57fa\u7840\u3002\u5176\u6536\u655b\u6027\u53d7\u4e24\u4e2a\u4e3b\u8981\u56e0\u7d20\u5f71\u54cd\uff1a\u521d\u59cb\u7ed3\u6784\u7684\u5408\u7406\u6027\u548c\u5f1b\u8c6b\u53c2\u6570\u7684\u8bbe\u7f6e\u3002<\/span><\/p>\n

\uff081\uff09\u521d\u59cb\u7ed3\u6784<\/span><\/p>\n

\u521d\u59cb\u7ed3\u6784\u5305\u62ec\u539f\u5b50\u5806\u79ef\u65b9\u5f0f\uff0c\u548c\u81ea\u65cb\u3001\u78c1\u6027\u3001\u7535\u8377\u3001\u5076\u6781\u7b49\u5177\u6709\u660e\u786e\u7269\u7406\u610f\u4e49\u7684\u6a21\u578b\u76f8\u5173\u53c2\u6570\u3002\u6bd4\u5982\u63ba\u6742\uff0c\u8868\u9762\u5438\u9644\uff0c\u7a7a\u4f4d\u7b49\u7ed3\u6784\uff0c\u521d\u59cb\u539f\u5b50\u7684\u8ddd\u79bb\uff0c\u89d2\u5ea6\u7b49\u7684\u8bbe\u7f6e\u9700\u8981\u6709\u4e00\u5b9a\u7684\u7ecf\u9a8c\u79ef\u7d2f\u3002DFT\u8ba1\u7b97\u77ed\u7a0b\u5f3a\u76f8\u4e92\u4f5c\u7528\uff08\u76f8\u5bf9\u4e8e\u8303\u5fb7\u534e\u529b\uff09\uff0c\u5982\u679c\u521d\u59cb\u8ddd\u79bb\u8bbe\u7f6e\u8fc7\u8fdc\uff08\u5982\u8d85\u8fc74\u57c3\uff09\uff0c\u5219\u660e\u663e\u5bfc\u81f4\u6536\u655b\u5f88\u6162\u751a\u81f3\u5f97\u5230\u4e0d\u5408\u7406\u7684\u7ed3\u679c\u3002<\/span><\/p>\n

\u6bd4\u8f83\u597d\u7684\u8bbe\u7f6e\u65b9\u6cd5\u53ef\u4ee5\u53c2\u7167\u952e\u957f\u3002<\/span>\u6bd4\u5982CO\u5728O\u9876\u4f4d\u7684\u5438\u9644\uff0c\u53ef\u4ee5\u53c2\u7167CO2\u4e2dC-O\u952e\u957f\u6765\u8bbe\u7f6e\uff08\u5982\u589e\u957f20%\uff09\u3002\u4e5f\u53ef\u4ee5\u53c2\u7167\u6587\u732e\u3002\u8bb0\u4f4f\u4e00\u4e9b\u5e38\u89c1\u952e\u957f\uff0c\u5178\u578b\u6676\u4f53\u4e2d\u539f\u5b50\u95f4\u8ddd\u79bb\u7b49\u53c2\u6570\uff0c\u6709\u52a9\u4e8e\u63d0\u9ad8\u521d\u59cb\u7ed3\u6784\u8bbe\u7f6e\u7684\u5408\u7406\u6027\u3002\u5b9e\u5728\u4e0d\u884c\uff0c\u53ef\u4ee5\u5148\u5728\u5c0f\u4f53\u7cfb\u4e0a\u6d4b\u8bd5\uff0c\u7136\u540e\u518d\u653e\u5230\u5927\u4f53\u7cfb\u4e2d\u7b97\u3002<\/span><\/p>\n

\uff082\uff09\u5f1b\u8c6b\u53c2\u6570<\/span><\/p>\n

\u5f1b\u8c6b\u53c2\u6570\u5bf9\u6536\u655b\u901f\u5ea6\u5f71\u54cd\u5f88\u5927\uff0c\u8fd9\u4e00\u70b9\u5728\u8ba1\u7b97\u5de5\u4f5c\u6ca1\u6709\u5168\u90e8\u94fa\u5f00\u65f6\u53ef\u80fd\u4e0d\u4f1a\u89c9\u5bdf\u5230\u6709\u4ec0\u4e48\u4e0d\u59a5\uff0c\u53cd\u6b63\u5c31\u7ed9NSW\u8bbe\u7f6e\u4e2a\u201c\u65e0\u7a77\u5927\u201d\u7684\u6570\uff0c\u6700\u540e\u603b\u4f1a\u6709\u7ed3\u679c\u7684\u3002\u4f46\u662f\uff0c\u65f6\u95f4\u662f\u5b9d\u8d35\u7684\uff0c\u6070\u5f53\u7684\u8bbe\u7f6e3\u5c0f\u65f6\u5c31\u6536\u655b\u7684\u7ed3\u679c\uff0c\u4e0d\u6070\u5f53\u7684\u8bbe\u7f6e\u53ef\u80fd\u8981\u4e00\u4e2a\u767d\u5929\u52a0\u4e00\u4e2a\u9ed1\u591c\u3002\u5982\u679c\u4f60\u8d76\u6587\u7ae0\u6216\u8005\u8d76\u7740\u6bd5\u4e1a\uff0c\u4f60\u5c31\u77e5\u9053\u8fd9\u610f\u5473\u8fd9\u4ec0\u4e48\u3002<\/span><\/p>\n


<\/span><\/p>\n

\u7ed3\u6784\u4f18\u5316\u7684\u6536\u655b\u6027\u5206\u67902\uff1a<\/span><\/h3>\n

\u7ed3\u6784\u4f18\u5316\u5206\u7535\u5b50\u8fed\u4ee3\u548c\u79bb\u5b50\u5f1b\u8c6b\u4e24\u4e2a\u5d4c\u5957\u7684\u8fc7\u7a0b\u3002<\/span><\/span><\/p>\n

\u7535\u5b50\u8fed\u4ee3\u81ea\u6d3d\u7684\u901f\u5ea6\uff0c\u6709\u56db\u4e2a\u54cd\u5f88\u5927\u7684\u56e0\u7d20\uff1a\u521d\u59cb\u7ed3\u6784\u7684\u5408\u7406\u6027\uff0ck\u70b9\u5bc6\u5ea6\uff0c\u662f\u5426\u8003\u8651\u81ea\u65cb\u548c\u9ad8\u65af\u5c55\u5bbd\uff08SIGMA\uff09\uff1b<\/span><\/span><\/p>\n

\u79bb\u5b50\u5f1b\u8c6b\u7684\u6536\u655b\u901f\u5ea6\uff0c\u6709\u4e09\u4e2a\u5f88\u5927\u7684\u5f71\u54cd\u56e0\u7d20\uff1a\u5f1b\u8c6b\u65b9\u6cd5\uff08IBRION\uff09,\u6b65\u957f\uff08POTIM\uff09\u548c\u6536\u655b\u5224\u636e\uff08EDIFFG\uff09\u3002<\/span><\/span><\/p>\n

\u4e00\u822c\u6765\u8bf4\uff0c\u9488\u5bf9\u7406\u8bba\u50ac\u5316\u7684\u8ba1\u7b97\uff0c\u521d\u59cb\u7ed3\u6784\u90fd\u662f\u4e0d\u592a\u5408\u7406\u7684\u3002\u56e0\u6b64\u4e00\u5f00\u59cb\u91c7\u7528\u5f88\u7c97\u7cd9\u7684\u4f18\u5316\uff08EDIFF=0.001\uff0cEDIFFG= -0.2\uff09\uff0c\u5f88\u4f4e\u7684K\u70b9\u5bc6\u5ea6(Gamma)\uff0c\u4e0d\u8003\u8651\u81ea\u65cb\u5c31\u53ef\u4ee5\u4e86\uff0c\u8fd9\u6837NSW<60\u7684\u8bbe\u7f6e\u5c31\u6bd4\u8f83\u597d\u3002\u5176\u5b83\u53c2\u6570\u53ef\u4ee5\u9ed8\u8ba4\u3002<\/span><\/p>\n

\u7ecf\u8fc7\u7b2c\u4e00\u8f6e\u4f18\u5316\uff0c\u5c31\u53ef\u4ee5\u8fdb\u5165\u4e0b\u4e00\u6b65\u7ec6\u81f4\u7684\u4f18\u5316\u4e86\u3002\u5c31\u6211\u7684\u7ecf\u9a8c\uff0cEDIFF=1E-4,EDIFFG=-0.05\uff0c\u4e0d\u8003\u8651\u81ea\u65cb\uff0cIBRION=2\uff0c\u5176\u5b83\u9ed8\u8ba4\uff0cNSW=100;\u8dd1\u5b8c\u540e\u53ef\u4ee5\u8bbe\u7f6eIBRION = 1\uff0c\u51cf\u5c0fOPTIM\uff08\u9ed8\u8ba4\u4e3a0.5\uff0c\u53ef\u4ee5\u8bbe\u7f6e0.2\uff09\u7ee7\u7eed\u4f18\u5316\u3002<\/span><\/p>\n

\u4f18\u5316\u7684\u65f6\u5019\u8ba9\u5b83\u81ea\u5df1\u95f7\u5934\u8dd1\u662f\u4e0d\u5bf9\u7684\uff0c\u7ecf\u5e38\u770b\u770b\u4e2d\u95f4\u8fc7\u7a0b\uff0c\u6839\u636e\u60c5\u51b5\u8c03\u8282\u4f18\u5316\u53c2\u6570\u662f\u53ef\u4ee5\u5f88\u597d\u7684\u63d0\u9ad8\u4f18\u5316\u901f\u5ea6\u3002\u8fd9\u4e2a\u65f6\u5019\uff0c\u63d0\u4ea4\u4e24\u4e2a\u4ee5\u4e0a\u7684\u4efb\u52a1\u6392\u961f\u662f\u597d\u7684\u65b9\u5f0f\uff0c\u4e00\u4e2a\u5728\u8c03\u6574\u7684\u65f6\u5019\uff0c\u4e0b\u4e00\u4e2a\u53ef\u4ee5\u63a5\u7740\u8fd0\u884c\uff0c\u4e0d\u4f1a\u56e0\u4e3a\u505c\u4e0b\u5f53\u524d\u4efb\u52a1\u5bfc\u81f4\u673a\u5668\u7a7a\u95f2\u3002<\/span><\/span><\/p>\n

\u65e0\u8bba\u7ed3\u6784\u4f18\u5316\u8fd8\u662f\u9759\u6001\u81ea\u6d3d\uff0c\u7535\u5b50\u6b65\u7684\u6536\u655b\u4e5f\u5e38\u5e38\u8ba9\u65b0\u624b\u5934\u75db\u3002\u5982\u679c\u7535\u5b50\u6b65\u4e0d\u80fd\u572840\u6b65\u5185\u6536\u655b\uff0c\u8981\u4e48\u662f\u53c2\u6570\u8bbe\u7f6e\u7684\u95ee\u9898\uff0c\u8981\u4e48\u662f\u521d\u59cb\u6a21\u578b\u592a\u7cdf\u7cd5\uff08\u7cdf\u7cd5\u7684\u4e0d\u662f\u4e00\u70b9\u70b9\uff09\u3002<\/span><\/span><\/p>\n

\u9759\u6001\u81ea\u6d3d\u8fc7\u7a0b\u7535\u5b50\u6b65\u4e0d\u6536\u655b\u4e00\u822c\u662f\u53c2\u6570\u8bbe\u7f6e\u6709\u95ee\u9898\u3002\u8fd9\u4e2a\u65f6\u5019\uff0c\u6539\u53d8\u8fed\u4ee3\u7b97\u6cd5\uff08ALGO\uff09\uff0c\u63d0\u9ad8\u9ad8\u65af\u5c55\u5bbd\uff08SIGMA\u589e\u52a0\uff09,\u8bbe\u7f6e\u81ea\u6d3d\u5ef6\u8fdf\uff08NELMDL\uff09\u90fd\u662f\u4e0d\u9519\u7684\u65b9\u6cd5\u3002\u5bf9\u4e8e\u5927\u4f53\u7cfb\u6bd4\u8f83\u96be\u6536\u655b\u7684\u8bdd\uff0c\u53ef\u4ee5\u5148\u8c03\u8282AMIN,BMIX\u8dd1\u5341\u591a\u6b65\uff0c\u5f97\u5230\u7535\u8377\u5bc6\u5ea6\u548c\u6ce2\u51fd\u6570\uff0c\u518d\u91cd\u65b0\u8ba1\u7b97\u3002\u5b9e\u5728\u6ca1\u529e\u6cd5\u4e86\uff0c\u53ef\u4ee5\u5148\u653e\u4efb\u5b83\u8dd140\u6b65\uff0c\u6ca1\u6709\u6536\u655b\u7684\u8ff9\u8c61\u7684\u8bdd\uff0c\u505c\u4e0b\u6765\uff0c\u5f97\u5230\u7535\u8377\u5bc6\u5ea6\u548c\u6ce2\u51fd\u6570\u540e\u91cd\u65b0\u8ba1\u7b97\u3002\u4e00\u822c\u90fd\u80fd\u572840\u6b65\u5185\u6536\u655b\u3002<\/span><\/span><\/p>\n

\u5bf9\u4e8e\u79bb\u5b50\u5f1b\u8c6b\u8fc7\u7a0b\uff0c\u4e0d\u8c03\u8282\u5173\u7cfb\u4e5f\u4e0d\u5927\u3002\u5f00\u59cb\u4e24\u4e2a\u79bb\u5b50\u6b65\u7535\u5b50\u8fed\u4ee3\u53ef\u80fd\u8981\u8dd1\u6ee160\u6b65\uff08\u9ed8\u8ba4\u7684\uff09\uff0c\u540e\u9762\u5c31\u4f1a\u8d8a\u6765\u8d8a\u5feb\u4e86\u3002<\/span><\/span><\/p>\n

\u603b\u7684\u8bf4\u6765\uff0c\u4e00\u822c\u5165\u95e8\u8005\uff0c\u591a\u770b\u624b\u518c\uff0c\u591a\u60f3\u591a\u7406\u89e3\uff0c\u591a\u4e0a\u673a\u5b9e\u8df5\u603b\u7ed3\uff0c\u6bd4\u8f83\u5bb9\u6613\u63d0\u9ad8\u5230\u4e00\u4e2a\u719f\u7ec3\u64cd\u4f5c\u5de5\u7684\u6c34\u5e73\u3002<\/span><\/p>\n

\u5982\u679c\u8981\u60f3\u505a\u5230\u201c\u7cbe\u786e\u6253\u51fb\u201d\uff0c\u505a\u5230\u80fd\u5728\u95ee\u9898\u59cb\u53d1\u7684\u65f6\u5019\u5c31\u7acb\u523b\u91c7\u53d6\u6709\u6548\u63aa\u65bd\u6765\u89e3\u51b3\uff0c\u5c31\u9700\u8981\u56de\u5f52\u57fa\u7840\u7406\u8bba\u548c\u8ba1\u7b97\u65b9\u6cd5\u4e0a\u6765\u4e86\u3002<\/span><\/p>\n


<\/span><\/p>\n

\u8fdf\u8c6b\u6536\u655b\u5224\u636e\uff08\u5f3a\u5236\u505c\u6b62\uff09\u7684\u9009\u62e9\uff1a<\/span><\/h3>\n<\/p>\n

\u7ed3\u6784\u5f1b\u8c6b\u7684\u5224\u636e\u4e00\u822c\u6709\u4e24\u79cd\u9009\u62e9\uff1a\u80fd\u91cf\u548c\u529b\u3002\u8fd9\u4e24\u8005\u662f\u76f8\u5173\u7684\uff0c\u7406\u60f3\u60c5\u51b5\u4e0b\uff0c\u80fd\u91cf\u6536\u655b\u5230\u57fa\u6001\uff0c\u529b\u4e5f\u5e94\u8be5\u662f\u6536\u655b\u5230\u5e73\u8861\u6001\u7684\u3002\u4f46\u662f\u6570\u503c\u8ba1\u7b97\u8fc7\u7a0b\u4e0a\u7684\u5dee\u5f02\u5bfc\u81f4\u4ee5\u4e8c\u8005\u4e3a\u5224\u636e\u7684\u6536\u655b\u901f\u5ea6\u5dee\u5f02\u5f88\u5927\uff0c\u529b\u6536\u655b\u901f\u5ea6\u7edd\u5927\u90e8\u5206\u60c5\u51b5\u4e0b\u90fd\u6162\u4e8e\u80fd\u91cf\u6536\u655b\u901f\u5ea6\u3002\u8fd9\u662f\u56e0\u4e3a\u529b\u7684\u8ba1\u7b97\u662f\u5728\u80fd\u91cf\u7684\u57fa\u7840\u4e0a\u8fdb\u884c\u7684\uff0c\u80fd\u91cf\u5bf9\u5750\u6807\u7684\u4e00\u9636\u5bfc\u6570\u5f97\u5230\u529b\u3002\u8ba1\u7b97\u91cf\u7684\u589e\u5927\u548c\u8bef\u5dee\u7684\u4f20\u9012\u5bfc\u81f4\u529b\u6536\u655b\u6162\u3002<\/span><\/p>\n

\u5230\u5e95\u662f\u4ee5\u80fd\u91cf\u4e3a\u6536\u655b\u5224\u636e\uff0c\u8fd8\u662f\u4ee5\u529b\u4e3a\u6536\u655b\u5224\u636e\u5462\uff1f\u5173\u5fc3\u80fd\u91cf\u7684\u4eba\uff0c\u89c9\u5f97\u4ee5\u80fd\u91cf\u4e3a\u5224\u636e\u5c31\u591f\u4e86\uff1b\u5173\u5fc3\u529b\u76f8\u5173\u91cf\u7684\u4eba\uff0c\u7528\u529b\u4f5c\u4e3a\u6536\u655b\u6807\u51c6\u3002<\/span><\/p>\n

\u5bf9\u4e8e\u8d85\u80de\u4f53\u7cfb\u7684\u7ed3\u6784\u4f18\u5316\uff0c\u6587\u732e\u5927\u90e8\u5206\u91c7\u7528Gamma\u70b9\u505a\u5355\u70b9\u4f18\u5316\u3002\u8fd9\u4e2a\u65f6\u5019\u5373\u4f7f\u91c7\u7528\u529b\u4e3a\u5224\u636e\uff08EDIFFG=-0.02\uff09\uff0c\u5728\u505a\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u80fd\u91cf\u7684\u65f6\u5019\uff0c\u4f1a\u53d1\u73b0\uff0c\u539f\u672c\u5df2\u7ecf\u6536\u655b\u5f97\u597d\u597d\u7684\u529b\u5728\u4e0d\u5c11\u654f\u611f\u4f4d\u7f6e\u8fd8\u662f\u8d85\u8fc7\u4e86\u7ed3\u6784\u4f18\u5316\u65f6\u8bbe\u7f6e\u7684\u6807\u51c6\u3002\u8fd9\u4e2a\u65f6\u5019\uff0c\u662f\u4e0d\u662f\u8be5\u6000\u7591\u5bf9\u8d85\u80de\u4ec5\u505aGamma\u70b9\u7ed3\u6784\u4f18\u5316\u7684\u5408\u7406\u6027\u5462\uff1f\u662f\u4e0d\u662f\u8981\u63d0\u9ad8K\u70b9\u5bc6\u5ea6\u518d\u505a\u7ed3\u6784\u4f18\u5316\u5462\u3002<\/span><\/p>\n

\u5728\u6211\u770b\u6765\uff0c\u8fd9\u53d6\u51b3\u4e8e\u6240\u7814\u7a76\u7684\u95ee\u9898\u7684\u590d\u6742\u7a0b\u5ea6\u3002\u6211\u4eec\u7684\u8ba1\u7b97\u4ece\u539f\u80de\u5f00\u59cb\uff0c\u5230\u8d85\u80de\uff0c\u5230\u63ba\u6742\u7ed3\u6784\uff0c\u5230\u5438\u9644\u7ed3\u6784\uff0c\u5230\u53cd\u5e94\u548c\u89e3\u79bb\u3002\u6bcf\u4e00\u6b65\u90fd\u5728\u589e\u52a0\u590d\u6742\u7a0b\u5ea6\u3002\u7ed3\u6784\u4f18\u5316\u7ec8\u70b9\u4e0e\u521d\u59cb\u7ed3\u6784\u662f\u6709\u5173\u7684\uff0c\u5982\u679c\u9047\u5230\u5bf9\u521d\u59cb\u7ed3\u6784\u654f\u611f\u7684\u4f18\u5316\uff0c\u90a3\u5c31\u5934\u75bc\u4e86\u3002\u800c\u4e14\uff0c\u8fd8\u8981\u6ce8\u610f\u5230\uff0c\u50ac\u5316\u53cd\u5e94\u4e0d\u4ec5\u4e0e\u539f\u5b50\u672c\u8eab\u53ca\u5176\u5316\u5b66\u73af\u5883\u6709\u5173\uff0c\u8fd8\u4f1a\u4e0e\u51e0\u4f55\u6784\u578b\u6709\u5173\u3002\u6c14\u56fa\u50ac\u5316\u53cd\u5e94\u8fc7\u7a0b\u662f\u7535\u5b50\u7684\u4f20\u9012\u8fc7\u7a0b\uff0c\u4e5f\u662f\u5206\u5b50\u62c6\u5206\u4e0e\u91cd\u65b0\u7ec4\u5408\u7684\u8fc7\u7a0b\u3002\u5982\u679c\u4f18\u5316\u7ec8\u70b9\u7684\u6784\u578b\u4e0d\u540c\uff0c\u53ef\u80fd\u4f1a\u5bfc\u81f4\u5316\u5b66\u53cd\u5e94\u7684\u9014\u5f84\u4e0a\u7684\u5dee\u5f02\u3002\u4ec5\u4ece\u8fd9\u4e00\u70b9\u6765\u770b\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u7684\u590d\u6742\u6027\uff0c\u7ed3\u679c\u4e0a\u7684\u5408\u7406\u6027\u5224\u65ad\u90fd\u4e0d\u662f\u624b\u518c\u4e0a\u5199\u7684\u90a3\u4e48\u7b80\u5355\u3002<\/span><\/p>\n

\u5bf9\u4e8e\u6d89\u53ca\u6784\u578b\u654f\u611f\u6027\u7684\u7ed3\u6784\u4f18\u5316\u8fc7\u7a0b\uff0c\u6211\u89c9\u5f97\uff0c\u4ee5\u529b\u4f5c\u4e3a\u6536\u655b\u5224\u636e\u66f4\u5408\u9002\u3002\u800c\u4e14\u9700\u8981\u5728Gamma\u70b9\u4f18\u5316\u7684\u57fa\u7840\u4e0a\u518d\u63d0\u9ad8K\u70b9\u5bc6\u5ea6\u7ee7\u7eed\u4f18\u5316\uff0c\u76f4\u5230\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u65f6\u529b\u8fbe\u5230\u6536\u655b\u6807\u51c6\u7684\u3002<\/span><\/p>\n


<\/span> <\/p>\n


<\/span><\/p>\n

\u4fc3\u8fdb\u6536\u655b\u7684\u65b9\u6cd5\uff1a<\/span><\/h3>\n

\u8d39\u7c73\u9762\u9644\u8fd1\u80fd\u7ea7\u7535\u5b50\u5206\u5e03\u7684smearing\u662f\u4e00\u79cd\u4fc3\u8fdb\u6536\u655b\u7684\u6709\u6548\u65b9\u6cd5\uff0c\u53ef\u80fd\u4ea7\u751f\u7269\u7406\u610f\u4e49\u4e0d\u660e\u786e\u7684\u5206\u6570\u5360\u636e\u6001\u60c5\u51b5\uff0c\u4e0d\u8fc7\u95ee\u9898\u4e0d\u5927\u3002\u5728INCAR\u6587\u4ef6\u4e2d\u4ee5ISMEAR\u6765\u8bbe\u7f6e\u3002\u4e00\u822c\u6765\u8bf4K\u70b9\u53ea\u6709\u4e00\u4e24\u4e2a\u7684\u65f6\u5019\u91c7\u7528ISMEAR=0\uff0c\u91d1\u5c5e\u4f53\u6750\u6599\u7528ISMEAR=1\u62162,\u534a\u5bfc\u4f53\u6750\u6599\u7528ISMEAR=-5\u7b49\u7b49\u3002<\/span><\/p>\n

\u4e0d\u8fc7\u6709\u65f6\u7535\u5b50\u6b65\u6536\u655b\u901f\u5ea6\u4f9d\u7136\u5f88\u6162\uff0c\u8fd8\u9700\u8981\u8bbe\u7f6e\u4e00\u4e9b\u7b97\u6cd5\u63a7\u5236\u9009\u9879\uff0c\u4f8b\u5982\u8bbe\u7f6eALGO=Very_Fast\uff0c\u51cf\u5c0f\u771f\u7a7a\u5c42\u539a\u5ea6\uff0c\u51cf\u5c11K\u70b9\u6570\u76ee\u7b49\u3002<\/span><\/p>\n


<\/span><\/p>\n<\/p>\n

\u5e26\u9650\u5236\u6761\u4ef6\u7684\u8fdf\u8c6b\u8ba1\u7b97\uff1a<\/span><\/strong><\/h3>\n<\/p>\n

\u6709\u7684\u65f6\u5019\u6211\u4eec\u9700\u8981\u4e00\u4e9b\u5e26\u9650\u5236\u6761\u4ef6\u7684\u5f1b\u8c6b\u8ba1\u7b97\uff0c\u4f8b\u5982\u51bb\u7ed3\u90e8\u5206\u539f\u5b50\u3001\u9650\u5236\u81ea\u65cb\u7684\u8ba1\u7b97\u7b49\u7b49\u3002\u51bb\u7ed3\u90e8\u5206\u539f\u5b50\u53ef\u4ee5\u5728POSCAR\u6587\u4ef6\u4e2d\u8bbe\u7f6eselectivedynamic\u6765\u5b9e\u73b0\u3002\u81ea\u65cb\u591a\u91cd\u5ea6\u9650\u5236\u53ef\u4ee5\u5728INCAR\u4e2d\u4ee5NUPDOWN\u9009\u9879\u6765\u8bbe\u7f6e\u3002\u53e6\u5916ISIF\u9009\u9879\u53ef\u4ee5\u63a7\u5236\u5f1b\u8c6b\u65f6\u7684\u6676\u80de\u53d8\u5316\u60c5\u51b5\uff0c\u4f8b\u5982\u6676\u80de\u7684\u5f62\u72b6\u548c\u4f53\u79ef\u7b49\u3002<\/span><\/p>\n


<\/span><\/p>\n

\u7b2c\u4e8c\u6b65\uff1a\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97<\/span><\/h2>\n
\n
<\/span>\n<\/div>\n
\n \u9759\u6001\uff1a<\/strong>\u539f\u5b50\u4f4d\u7f6e\u4fdd\u6301\u4e0d\u52a8\uff0c\u4e0d\u518d\u8fdb\u884c\u539f\u5b50\u8fdf\u8c6b\uff08\uff1f\uff1f\uff1f\u662f\u5426\u6b63\u786e<\/span>\uff09\uff1b<\/span>\n<\/div>\n
\n \u81ea\u6d3d\uff1a<\/strong>\u7535\u5b50\u518d\u8fdb\u884c\u81ea\u6d3d\u8ba1\u7b97\uff1b<\/span>\n<\/div>\n
\n \u56e0\u6b64\uff0c\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u662f\u5728\u7ed3\u6784\u4f18\u5316\u7684\u57fa\u7840\u4e0a\uff0c\u5728\u4f53\u7cfb\u80fd\u91cf\u8fbe\u5230 \u8f83\u4f4e<\/em>\u3001\u4f53\u7cfb \u8f83\u7a33\u5b9a <\/em>\u7684\u60c5\u51b5\u4e0b\u56fa\u5b9a\u539f\u5b50\u7684\u4f4d\u7f6e\u5750\u6807\uff0c\u518d\u5bf9\u4f53\u7cfb\u4e2d\u7684\u7535\u5b50\u8fdb\u884c\u8c03\u6574\uff0c\u4ee5\u8fbe\u5230\u4f53\u7cfb\u7684 \u6700\u4f4e\u80fd\u91cf<\/em>\u3002<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n \u56e0\u6b64\uff0c\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u524d\u9700\u8981\u63d0\u4f9b \u8f83\u7a33\u5b9a\u4f53\u7cfb <\/em>\u7684\u6676\u683c\u7ed3\u6784\u4fe1\u606f\uff08\u5373\u7ed3\u6784\u4f18\u5316\u5b8c\u7684CONTCAR\uff09\uff0c\u4ece\u800c\u901a\u8fc7\u7535\u5b50\u81ea\u6d3d\u8ba1\u7b97 \uff08\u901a\u8fc7\u81ea\u6d3d\u8fed\u4ee3\u6c42\u89e3\u859b\u5b9a\u8c14\u65b9\u7a0b\uff08\u5fae\u89c2\u4e2d\u63cf\u8ff0\u7535\u5b50\u7684\u72b6\u6001\uff0c\u76f8\u5f53\u4e8e\u5b8f\u89c2\u7684\u8fd0\u52a8\u65b9\u7a0b\uff09\uff09  \u5b8c\u6574\u5730\u8ba1\u7b97\u51fa \u4f53\u7cfb\u57fa\u6001\u4e0b\u8d39\u7c73\u80fd\u7ea7\uff08\u51c6\u786e\u503c\uff0c<\/strong><\/span>The fermi level location is accurate only in self-consistent calculation.<\/strong><\/span><\/span>\uff09\u3001 \u7535\u5b50\u7684\u6ce2\u51fd\u6570\u3001\u7535\u8377\u5bc6\u5ea6\u7b49\u4fe1\u606f\uff0c\u53ef\u4ee5\u76f4\u63a5\u5206\u6790\u539f\u5b50\u95f4\u7684\u952e\u5408\u4f5c\u7528\uff0c<\/strong>\u4e5f\u53ef\u4ee5\u5728\u975e\u81ea\u6d3d\u4e4b\u540e\u8fdb\u4e00\u6b65\u5206\u6790\u6676\u4f53\u7684\u7535\u5b50\u7ed3\u6784\u548c\u6750\u6599\u7684\u76f8\u5173\u6027\u8d28<\/u>\u3002<\/span><\/span>\n<\/div>\n
\n
<\/span><\/span>\n<\/div>\n

\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u7684\u51c6\u5907\u5de5\u4f5c\uff1a<\/span><\/strong><\/h3>\n
\n \u4f7f\u7528\u7ed3\u6784\u4f18\u5316\u8f93\u51fa\u7684CONTCAR\u62f7\u8d1d\u6210\u65b0\u7684POSCAR<\/span><\/span>\n<\/div>\n

\u9759\u6001\u81ea\u6d3d\u4e3b\u8981\u6d89\u53ca\u7684\u53c2\u6570\uff1a<\/span><\/strong><\/h3>\n
\n NSW=0  \u4e0d\u518d\u8fdb\u884c\u539f\u5b50\u8fdf\u8c6b<\/span>\n<\/div>\n
\n LWAVE=.TRUE  \uff08\u9700\u8981\u5728WAVECAR\u4e2d\u8f93\u51fa\u6ce2\u51fd\u6570\uff09<\/span>\n<\/div>\n
\n LCHARGE=.TRUE    \uff08\u9700\u8981\u5728CHG\u548cCHGCAR\u4e2d\u8f93\u51fa\u7535\u8377\u5bc6\u5ea6\uff09<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n \u6ce8\u91ca\uff1a\u7b2c\u4e00\u6b65\u548c\u7b2c\u4e8c\u90e8\u90fd\u542b\u6709\u7535\u5b50\u8fed\u4ee3\u7684\u81ea\u6d3d\u8ba1\u7b97\u3002\u7b2c\u4e09\u6b65\u5f00\u59cb\u90fd\u4e0d\u662f\u975e\u81ea\u6d3d\u8ba1\u7b97\u3002<\/span><\/strong>\n<\/div>\n
\n
<\/span><\/strong>\n<\/div>\n

\u7b2c\u4e09\u6b65\uff1a\u975e\u81ea\u6d3d\u8ba1\u7b97<\/span><\/h2>\n
\n
<\/span>\n<\/div>\n
\n \u975e\u81ea\u6d3d\u8ba1\u7b97\u662f\u5728\u81ea\u6d3d\u57fa\u7840\u4e0a\u6539\u53d8k\u70b9\uff08\u91cd\u65b0\u751f\u6210k\u70b9\uff09\u7b49\u53c2\u6570\uff0c\u6839\u636e\u4e0d\u540c\u9700\u8981\u9009\u53d6\u80fd\u91cf\u6216\u52bf\u51fd\u6570\u6216\u7535\u5b50\u5bc6\u5ea6\u4f5c\u4e3a\u521d\u59cb\u503c\uff0c\u8fdb\u884c\u975e\u81ea\u6d3d\u8fed\u4ee3\u8ba1\u7b97\uff0c\u53ef\u7528\u4e8e\u6c42\u89e3DOS\uff0c\u80fd\u5e26\uff08\u7535\u5b50\u7ed3\u6784\u5206\u6790\uff09\u6216\u8005\u5149\u5b66\u7b49\u5176\u4ed6\u6027\u8d28<\/strong>\u3002
<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n \u2014\u2014>\u975e\u81ea\u6d3d\u8ba1\u7b97\u53ef\u4ee5\u5f97\u5230EIGENCAR\u6587\u4ef6\uff0c\u4e0esyml\u6587\u4ef6\u901a\u8fc7\u811a\u672c\u505a\u80fd\u5e26\u548c\u6001\u5bc6\u5ea6\u6027\u8d28\u3002<\/span>\n<\/div>\n
\n
<\/span><\/strong>\n<\/div>\n
\n
<\/span><\/strong>\n<\/div>\n
\n \u80fd\u5e26\u7684\u975e\u81ea\u6d3d\u8ba1\u7b97\u5728\u4faf\u535a\u58eb\u7684\u624b\u518c\u4e2d\u6709\u8bb2\u3002\u4e0b\u9762\u53ea\u662f\u4e00\u4e9b\u91cd\u8981\u7684\u5730\u65b9\u3002<\/span><\/strong>\n<\/div>\n
\n
<\/span><\/strong>\n<\/div>\n

\u91cd\u65b0\u751f\u6210k\u70b9\uff1a<\/span><\/strong><\/h3>\n
\n syml\u6587\u4ef6\uff1a\u9700\u8981\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u4e4b\u540e\u8f93\u51fa\u7684OUTCAR\u4e2d\u7684\u57fa\u77e2\u548c\u5012\u57fa\u77e2\u3001\u8d39\u7c73\u80fd\u7ea7\uff08\u51c6\u786e\u503c\uff09\uff1b  \u53d6\u9ad8\u5bf9\u79f0\u70b9\u8def\u5f84\u4ee5\u53ca\u5206\u5272\u70b9\u6570\u3002<\/span>\n<\/div>\n
\n \u5177\u4f53\u4ee5\u4ee5\u4e0b\u683c\u5f0f\u4e66\u5199\uff1a<\/span><\/span><\/span>\n<\/div>\n
\n 6   <\/span><\/span>\n<\/div>\n
\n 30  20  30  20  30<\/span>
G 0.0    0.0    0.0<\/span>
M 0.0    0.5    0.0<\/span>
K -0.333333333333   0.6666666666667   0.0<\/span>
G 0.0    0.0    0.0<\/span>
A 0.0    0.0    0.5<\/span>
L 0.0    0.5    0.5<\/span>
0.000000000 -4.052756964  0.000000000     0.142458646 -0.246745613  0.000000000<\/span>
3.509790486  2.026378482  0.000000000     0.284917292  0.000000000  0.000000000<\/span>
0.000000000  0.000000000  5.572964774     0.000000000  0.000000000  0.179437703<\/span>
-20.0  20.0<\/span>
0.0<\/span>

<\/span><\/span>\n<\/div>\n
\n \u4e0a\u9762\u6bcf\u4e00\u884c\u610f\u601d\uff1a<\/span>
#############comment<\/span>
1 line: nhighk   !how many high symmetry k-points<\/span>
2     : ndiv(i)  !number of grid points between two symmetry k-points<\/span>
3     : labhk(i), phighk(i,j)   !label of high sysmmetry k-points, coordinates<\/span>
......<\/span>
9     : a(i,j),b(i,j)   !direct & reciprocal lattice vectors<\/span>
......<\/span>
12    : emin, emax   ! energy width of band plot<\/span>
13    : efermi       ! fermi level<\/span>
##############<\/span>
\\\\\\ G--M--K--G--A---L   NKPT=131<\/span>
\\\\\\ 1--31--51--81--101---131<\/span>
--------------------------------------------<\/span>
Hex<\/span>
M:0.0    0.5    0.0<\/span>
G:0.0    0.0    0.0<\/span>
H:-1\/3   2\/3    0.5<\/span>
K:-1\/3   2\/3    0.0<\/span>
L:0.0    0.5    0.5<\/span>
A:0.0    0.0    0.5<\/span>
<\/span>\n<\/div>\n
\n
<\/span><\/span>\n<\/div>\n

kpoints\u6709\u51e0\u79cd\u751f\u6210\u65b9\u5f0f\uff1a\u81ea\u52a8\u6a21\u5f0f\uff0cline\u6a21\u5f0f\uff08\u7528\u4e8e\u80fd\u5e26\u8ba1\u7b97\uff09\uff0c\u5168\u624b\u52a8\u6a21\u5f0f\uff0c\u7528SYML\u4f5c\u4e3a\u8f93\u5165\u6587\u4ef6\u4f7f\u7528gk.f\u7f16\u8bd1\u7684\u7a0b\u5e8f\u751f\u6210\u3002<\/span><\/span><\/strong><\/span><\/span><\/h4>\n
\n \u4e0d\u540c\u7684\u65b9\u5f0f\u6709\u4e0d\u540c\u7684\u7528\u9014\uff1a
auto\u7684\u65b9\u5f0f\uff0c\u9664\u4e86\u4e0d\u80fd\u7528\u5728\u80fd\u5e26\u8ba1\u7b97\u4e2d\uff0c\u5176\u4ed6\u7684\u90fd\u53ef\u4ee5\u7528\u5230\u3002
line\u6a21\u5f0f\uff0c\u53ea\u7528\u5728\u80fd\u5e26\u7684\u8ba1\u7b97\u4e2d\u3002
syml\u7684\u6a21\u5f0f\uff0c\u4e5f\u53ea\u662f\u7528\u5728\u80fd\u5e26\u8ba1\u7b97\u4e2d\u3002\u8fd9\u4e2a\u7684\u529f\u80fd\u7b49\u540c\u4e8eline \u6a21\u5f0f\uff0c\u53ea\u662f\u81ea\u5df1\u624b\u52a8\u4ea7\u751f\u800c\u5df2\u3002
<\/span>\n<\/div>\n


<\/span><\/h4>\n

\u6d89\u53ca\u7684\u53c2\u6570\u8bbe\u7f6e\uff1a<\/span><\/strong><\/h3>\n
\n ISTART=1  \uff08\u63a5\u7740\u8ba1\u7b97\uff09<\/u><\/span>\n<\/div>\n
\n ICHAGE=11   \uff08\u8bfb\u5165\u81ea\u6d3d\u7684CHGCAR\uff0c\u4ece\u800c\u5f00\u59cb\u80fd\u5e26\u6216\u8005\u6001\u5bc6\u5ea6\u7684\u975e\u81ea\u6d3d\u8ba1\u7b97\uff09
<\/span>\n<\/div>\n
\n NSW=0  \uff08\u4e0d\u518d\u8fdb\u884c\u539f\u5b50\u8fdf\u8c6b\uff09<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n \"VASP
<\/span>\n<\/div>\n
\n
<\/span>\n<\/div>\n
\n \u6ce8\uff1a\u7ed3\u6784\u4f18\u5316\u548c\u9759\u6001\u81ea\u6d3d\u8ba1\u7b97\u90fd\u8bbe\u7f6eISTART=0\uff0c\u56e0\u6b64\u90fd\u662f\u4ece\u5934\u5f00\u59cb\u65b0\u7684\u8ba1\u7b97\uff0c\u56e0\u6b64\u4f1a\u5237\u65b0\u5404\u4e2a\u6587\u4ef6\u4e2d\u7684\u6570\u636e\uff0c\u6240\u4ee5\u62f7\u8d1d\u6587\u4ef6\u8981\u5168\u3002\u540c\u7406\uff0c\u975e\u81ea\u6d3d\u8ba1\u7b97\u8bbe\u7f6eISTART=1\uff0c\u5373\u8fdb\u884c\u63a5\u7740\u7b97\uff0c\u4e5f\u8981\u6ce8\u610f\u6587\u4ef6\u5185\u5bb9\u3002<\/span><\/strong><\/span>\n<\/div>\n","protected":false},"excerpt":{"rendered":"VASP \u7ed3\u6784\u4f18\u5316\u3001\u9759\u6001\u81ea\u6d3d\u3001\u975e\u81ea\u6d3d\u8ba1\u7b97\u7b2c\u4e00\u6b65\uff1a\u7ed3\u6784\u4f18\u5316\u7ed3\u6784\u4f18\u5316\u662f\u6307\u5bf9\u8f93\u5165\u4f53\u7cfb\u8fdb\u884c\u539f\u5b50\u5f1b\u8c6b\uff0c\u5f97\u5230\u4e00\u4e2a\u7a33\u5b9a\u7684\u4f53\u7cfb\u7ed3\u6784\uff08\u901a\u5e38\u4ee5...","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[],"tags":[],"_links":{"self":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts\/9191"}],"collection":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/comments?post=9191"}],"version-history":[{"count":0,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/posts\/9191\/revisions"}],"wp:attachment":[{"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/media?parent=9191"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/categories?post=9191"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/mushiming.com\/wp-json\/wp\/v2\/tags?post=9191"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}